Author results

5H7E
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CRYSTAL STRUCTURE OF NATIVE DRCPDASE
Descriptor:RNA 2',3'-cyclic phosphodiesterase, GLYCEROL, SULFATE ION
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2016-11-18
Release date:2017-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of the RNA 2',3'-cyclic phosphodiesterase from Deinococcus radiodurans
Acta Crystallogr F Struct Biol Commun, 73, 2017
5H7F
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CRYSTAL STRUCTURE OF MN-DERIVATIVE DRCPDASE
Descriptor:RNA 2',3'-cyclic phosphodiesterase, SULFATE ION
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2016-11-18
Release date:2017-11-22
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Crystal Structure of Mn-derivative drCPDase
To be published
5FI4
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DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, GLYCEROL, ...
Authors:Elling, R.A., Knapp, M.S., Han, W., Daniel, L.M., Xy, Y., Burger, M.T., Ni, Z., Smith, A., Lan, J., Williams, T., Verhagen, J., Huh, K., Merritt, H., Chan, J., Kaufman, S., Voliva, C.F., Pecchi, S.
Deposit date:2015-12-22
Release date:2016-02-03
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
5ZOD
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CRYSTAL STRUCTURE OF HFEN1 IN APO FORM
Descriptor:Flap endonuclease 1, MAGNESIUM ION, POTASSIUM ION
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2018-04-13
Release date:2019-01-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
5ZOE
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CRYSTAL STRUCTURE OF D181A HFEN1 IN COMPLEX WITH DNA
Descriptor:Flap endonuclease 1, DNA (5'-D(*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), DNA (5'-D(*GP*CP*CP*CP*GP*TP*CP*C)-3'), ...
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2018-04-13
Release date:2019-01-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
5ZOF
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CRYSTAL STRUCTURE OF D181A/R192F HFEN1 IN COMPLEX WITH DNA
Descriptor:Flap endonuclease 1, DNA (5'-D(*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), DNA (5'-D(*GP*CP*CP*CP*GP*TP*CP*C)-3'), ...
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2018-04-13
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.249 Å)
Cite:Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
5ZOG
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CRYSTAL STRUCTURE OF R192F HFEN1 IN COMPLEX WITH DNA
Descriptor:Flap endonuclease 1, DNA (5'-D(*CP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(P*TP*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), ...
Authors:Han, W., Hua, Y., Zhao, Y.
Deposit date:2018-04-13
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
4OLK
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THE CHAP DOMAIN OF LYSGH15
Descriptor:Endolysin, CALCIUM ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Gu, J., Ouyang, S., Liu, Z.J., Han, W.
Deposit date:2014-01-24
Release date:2014-05-28
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (2.694 Å)
Cite:Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
4OLS
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THE AMIDASE-2 DOMAIN OF LYSGH15
Descriptor:Endolysin, ZINC ION, MAGNESIUM ION, ...
Authors:Gu, J., Ouyang, S., Liu, Z.J., Han, W.
Deposit date:2014-01-24
Release date:2014-06-04
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
2AMS
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STRUCUTRE OF THE OXIDIZED HIPIP FROM THERMOCHROMATIUM TEPIDUM AT 1.4 ANGSTROM RESOLUTION
Descriptor:High potential iron-sulfur protein, SULFATE ION, IRON/SULFUR CLUSTER, ...
Authors:Hunsicker-Wang, L.M., Han, W., Stout, C.D., Noodleman, L., Fee, J.A.
Deposit date:2005-08-10
Release date:2006-08-15
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Geometric factors determine, in part, the electronic state of the 4Fe-4S cluster of Hipip from thermochromtium tepidum: a geomteric, crystallographic, and theoretical study.
To be Published
4URD
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CRYO-EM MAP OF TRIGGER FACTOR BOUND TO A TRANSLATING RIBOSOME
Descriptor:TRIGGER FACTOR
Authors:Deeng, J., Chan, K.Y., van der Sluis, E., Bischoff, L., Berninghausen, O., Han, W., Gumbart, J., Schulten, K., Beatrix, B., Beckmann, R.
Deposit date:2014-06-27
Release date:2016-01-13
Last modified:2018-10-03
Method:ELECTRON MICROSCOPY (7.7 Å)
Cite:Dynamic Behavior of Trigger Factor on the Ribosome.
J.Mol.Biol., 428, 2016
6C0S
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL (4-{6-[(1S)-2-[(3R)-1-ACETYLPIPERIDIN-3-YL]-1-({(2E)-3-[5-CHLORO-2- (1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)ETHYL]-3-CHLOROPYRIDAZIN-4-YL}PHENYL) CARBAMATE
Descriptor:Coagulation factor XI, methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2018-01-02
Release date:2018-03-07
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
2MK5
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SOLUTION STRUCTURE OF A PROTEIN DOMAIN
Descriptor:Endolysin
Authors:Feng, Y., Gu, J.
Deposit date:2014-01-24
Release date:2014-05-28
Last modified:2019-12-18
Method:SOLUTION NMR
Cite:Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
5EXL
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(AMINOMETHYL)-~{N}-[(1~{S})-1-[4-(3-OXIDANYL-1~{H}-INDAZOL-5-YL)PYRIDIN-2-YL]-2-PHENYL-ETHYL]CYCLOHEXANE-1-CARBOXAMIDE
Descriptor:Coagulation factor XIa light chain, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXM
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ~{N}-[4-[2-[(1~{S})-1-[[4-(AMINOMETHYL)CYCLOHEXYL]CARBONYLAMINO]-2-PHENYL-ETHYL]PYRIDIN-4-YL]PHENYL]CARBAMATE
Descriptor:Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXN
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FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR METHYL ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-CHLORANYL-2-(1,2,3,4-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL]AMINO]-2-PHENYL-ETHYL]PYRIDIN-4-YL]PHENYL]CARBAMATE
Descriptor:Coagulation factor XIa light chain, N-ACETYL-D-GLUCOSAMINE, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Authors:Sheriff, S.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5QQO
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(5E,8S)-8-[(6R)-6-(3-CHLOROPHENYL)-2-OXO-1,3-OXAZINAN-3-YL]-2-OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE
Descriptor:Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2019-10-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QQP
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(5E,8S)-8-[(4S)-4-(3-CHLOROPHENYL)-2-OXOPIPERIDIN-1-YL]-2-OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE
Descriptor:Coagulation factor XI, methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2019-10-23
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5E2O
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}-L-PHENYLALANYL)AMINO]BENZOIC ACID
Descriptor:Coagulation factor XIa light chain, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5E2P
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
Descriptor:Coagulation factor XIa light chain, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5TKS
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
Descriptor:Coagulation factor XI, ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5TKT
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE
Descriptor:Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5TKU
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
Descriptor:Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2016-10-07
Release date:2017-03-01
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5QTT
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(3R,7S)-7-{[5-AMINO-1-(3-CHLORO-2-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBONYL]AMINO}-3-METHYL-2-OXO-2,3,4,5,6,7-HEXAHYDRO-1H-12,8-(METHENO)-1,9-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE
Descriptor:Coagulation factor XI, methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 2019
5QTU
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(3R,7S)-7-{[1-(3-CHLORO-2-FLUOROPHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBONYL]AMINO}-3-METHYL-2-OXO-2,3,4,5,6,7-HEXAHYDRO-1H-12,8-(METHENO)-1,9-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE
Descriptor:Coagulation factor XI, methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 2019
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